arXiv:2502.02582cs.LGcond-mat.mtrl-sci2025-02ICML被引 28

用随机插值生成新材料,突破传统方法局限。

Open Materials Generation with Stochastic Interpolants

  • 通过随机插值构建晶体生成框架,融合扩散与流匹配思想。
  • 在材料结构预测和全新结构生成任务上均超越现有方法。
  • 适合材料科学与深度学习交叉研究者参考。

新材料的发现对推动技术进步至关重要。计算方法需在无限设计空间中有效学习稳定晶格结构的流形。本文提出开放材料生成(OMatG)框架,利用随机插值(SI)通过可调随机过程将任意基础分布连接至无机晶体的目标分布,涵盖扩散模型与流匹配作为特例。我们通过等变图表示晶体结构,并扩展单位胞表示以处理周期边界条件;同时将空间坐标与晶格矢量的流与原子种类的离散流匹配相结合。我们在两项任务上进行基准测试:针对指定组分的晶格结构预测(CSP),以及旨在发现稳定、新颖且独特的全新结构的‘从头生成’(DNG)。在完整实现中,我们改进并扩展了CSP与DNG的评估指标。结果表明,OMatG在生成建模方面达到新基准,优于纯流基与扩散基实现。这凸显了设计灵活深度学习框架对加速材料科学发展的重要性。代码已开源:https://github.com/FERMat-ML/OMatG。

原文摘要 · Abstract (English)

The discovery of new materials is essential for enabling technological advancements. Computational approaches for predicting novel materials must effectively learn the manifold of stable crystal structures within an infinite design space. We introduce Open Materials Generation (OMatG), a unifying framework for the generative design and discovery of inorganic crystalline materials. OMatG employs stochastic interpolants (SI) to bridge an arbitrary base distribution to the target distribution of inorganic crystals via a broad class of tunable stochastic processes, encompassing both diffusion models and flow matching as special cases. In this work, we adapt the SI framework by integrating an equivariant graph representation of crystal structures and extending it to account for periodic boundary conditions in unit cell representations. Additionally, we couple the SI flow over spatial coordinates and lattice vectors with discrete flow matching for atomic species. We benchmark OMatG's performance on two tasks: Crystal Structure Prediction (CSP) for specified compositions, and 'de novo' generation (DNG) aimed at discovering stable, novel, and unique structures. In our ground-up implementation of OMatG, we refine and extend both CSP and DNG metrics compared to previous works. OMatG establishes a new state of the art in generative modeling for materials discovery, outperforming purely flow-based and diffusion-based implementations. These results underscore the importance of designing flexible deep learning frameworks to accelerate progress in materials science. The OMatG code is available at https://github.com/FERMat-ML/OMatG.

材料生成随机插值晶体结构生成模型

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